Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:57:13 UTC

Update Date

2022-03-07 02:55:27 UTC

HMDB ID

HMDB0037692

Secondary Accession Numbers

HMDB37692

Metabolite Identification

Common Name

5,7-Dihydroxy-3',4',5'-trimethoxyflavone

Description

5,7-Dihydroxy-3',4',5'-trimethoxyflavone, also known as tricetin 3',4',5'-trimethyl ether, belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Thus, 5,7-dihydroxy-3',4',5'-trimethoxyflavone is considered to be a flavonoid. 5,7-Dihydroxy-3',4',5'-trimethoxyflavone has been detected, but not quantified in, a few different foods, such as barleys (Hordeum vulgare), breakfast cereal, and cereals and cereal products. This could make 5,7-dihydroxy-3',4',5'-trimethoxyflavone a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5,7-Dihydroxy-3',4',5'-trimethoxyflavone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309572D          

 25 27  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
M  END

HMDB0037692
     RDKit          3D
5,7-Dihydroxy-3',4',5'-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3043    2.3830    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.4548    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.7103    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.8168    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.0920    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.2094    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.0682    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.1699    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.9583    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.3841    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.4071    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.2182    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -0.4398   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -1.2887   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -2.0920   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -1.3043   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.4727   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.4996   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7943   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.9365   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8175   -1.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.5859   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.1799    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -0.3237   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.4893   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    3.3658    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    2.5850    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.0276    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.5137    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.6979    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    1.8654    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -0.3979   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -2.7313   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.9539   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.3788   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9369   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -3.1292   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -3.3529   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5766   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.3443   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    0.2781   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  6  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END


  Mrv0541 05061309572D          

 25 27  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22  1  1  0  0  0  0
 22 15  1  0  0  0  0
 23  2  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037692

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

> <INCHI_KEY>
CPCPHNWWTJLXKQ-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.814050840511534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.32028535681332

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.637799101634607

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4032866505261286

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',4',5'-O-trimethyltricetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037692
     RDKit          3D
5,7-Dihydroxy-3',4',5'-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3043    2.3830    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.4548    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.7103    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.8168    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.0920    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.2094    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.0682    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.1699    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.9583    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.3841    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.4071    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.2182    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -0.4398   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -1.2887   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -2.0920   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -1.3043   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.4727   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.4996   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7943   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.9365   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8175   -1.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.5859   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.1799    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -0.3237   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.4893   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    3.3658    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    2.5850    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.0276    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.5137    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.6979    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    1.8654    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -0.3979   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -2.7313   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.9539   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.3788   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9369   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -3.1292   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -3.3529   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5766   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.3443   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    0.2781   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  6  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4    9   15                                                       
CONECT    5    9   16                                                       
CONECT    6   10   11                                                       
CONECT    7   10   14                                                       
CONECT    8   12   13                                                       
CONECT    9    4    5   13                                                  
CONECT   10    6    7   19                                                  
CONECT   11    6   17   20                                                  
CONECT   12    8   17   21                                                  
CONECT   13    8    9   25                                                  
CONECT   14    7   17   25                                                  
CONECT   15    4   18   22                                                  
CONECT   16    5   18   23                                                  
CONECT   17   11   12   14                                                  
CONECT   18   15   16   24                                                  
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22    1   15                                                       
CONECT   23    2   16                                                       
CONECT   24    3   18                                                       
CONECT   25   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0037692
HETATM    1  C1  UNL     1      -3.304   2.383   2.753  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.711   1.455   1.796  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.861   0.710   1.005  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.467   0.817   1.089  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.627   0.092   0.319  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.830   0.209   0.412  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.443   1.068   1.293  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.828   1.170   1.372  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.367   1.958   2.181  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.584   0.384   0.540  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.957   0.407   0.537  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.664   1.218   1.367  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.637  -0.440  -0.356  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.016  -1.289  -1.227  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.753  -2.092  -2.077  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.644  -1.304  -1.216  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.929  -0.473  -0.338  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.624  -0.500  -0.340  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.163  -0.794  -0.592  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.528  -0.936  -0.714  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.117  -1.818  -1.618  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.240  -2.586  -2.434  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.375  -0.180   0.090  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.730  -0.324  -0.033  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.471   0.489  -0.955  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.119   3.366   2.237  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.160   2.585   3.456  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.418   2.028   3.287  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.112   1.514   1.807  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.878   1.698   1.959  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.469   1.865   2.044  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.716  -0.398  -0.334  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.375  -2.731  -2.734  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.089  -1.954  -1.881  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.510  -1.379  -1.213  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.639  -1.937  -3.104  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.485  -3.129  -1.797  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.760  -3.353  -3.018  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.334   1.577  -0.695  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.122   0.344  -1.993  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.550   0.278  -0.877  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6   19   19
CONECT    6    7    7   18
CONECT    7    8   30
CONECT    8    9    9   10
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   31
CONECT   13   14   14   32
CONECT   14   15   16
CONECT   15   33
CONECT   16   17   17   34
CONECT   17   18
CONECT   19   20   35
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   36   37   38
CONECT   23   24
CONECT   24   25
CONECT   25   39   40   41
END

HMDB0037692
     RDKit          3D
5,7-Dihydroxy-3',4',5'-trimethoxyflavone
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3043    2.3830    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.4548    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.7103    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    0.8168    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274    0.0920    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.2094    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.0682    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.1699    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    1.9583    2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    0.3841    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.4071    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.2182    1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -0.4398   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161   -1.2887   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -2.0920   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -1.3043   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.4727   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6239   -0.4996   -0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.7943   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.9365   -0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174   -1.8175   -1.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.5859   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.1799    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -0.3237   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.4893   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194    3.3658    2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    2.5850    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.0276    3.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.5137    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    1.6979    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687    1.8654    2.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7156   -0.3979   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -2.7313   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887   -1.9539   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.3788   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -1.9369   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -3.1292   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -3.3529   -3.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.5766   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    0.3443   -1.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    0.2781   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 18  6  1  0
 17 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4-benzopyrone	ChEBI
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one	ChEBI
5,7-Dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one	ChEBI
Tricetin 3',4',5'-trimethyl ether	ChEBI
5,7-Dihydroxy-3',4',5'-trimethoxyflavone	ChEBI
5, 7-Dihydroxy-3',4',5'-trimethoxyflavone	HMDB
5,7-Dihydroxy-3',4',5'-trimethoxy flavone	HMDB
5,7-Dihydroxy-3',4',5'-trimethoxy-flavone	HMDB
5,7-Dihydroxy-3',4',5'-trimethoxyflavon	HMDB
Dimethyl benzoylphosphonate	HMDB
Flavone, 5,7-dihydroxy-3',4',5'-trimethoxy- (8ci)	HMDB

Chemical Formula

C₁₈H₁₆O₇

Average Molecular Weight

344.3154

Monoisotopic Molecular Weight

344.089602866

IUPAC Name

5,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

Traditional Name

3',4',5'-O-trimethyltricetin

CAS Registry Number

18103-42-9

SMILES

COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

InChI Key

CPCPHNWWTJLXKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroxyflavone (CHEBI:543745 )
trimethoxyflavone (CHEBI:543745 )
Flavones and Flavonols (LMPK12110880 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037692)
Cell membrane (HMDB: HMDB0037692)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037692)

Source

Exogenous

Exogenous (HMDB: HMDB0037692)

Food

Food (HMDB: HMDB0037692)

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Plant (HMDB: HMDB0037692)
Poaceae (HMDB: HMDB0037692)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037692)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	272 - 274 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	96.52 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	191.658	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001937
[M+H]+	Not Available	185.592	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001937

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.05 g/L	ALOGPS
logP	2.92	ALOGPS
logP	2.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.64	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.32 m³·mol⁻¹	ChemAxon
Polarizability	34.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.698	30932474
DeepCCS	[M-H]-	176.34	30932474
DeepCCS	[M-2H]-	210.137	30932474
DeepCCS	[M+Na]+	185.364	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	182.5	32859911
AllCCS	[M+Na]+	183.4	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.4	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.3 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9126 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2345.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	558.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	608.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1005.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	449.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1583.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	363.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	91.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-3',4',5'-trimethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	5106.4	Standard polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	3257.3	Standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone	COC1=CC(=CC(OC)=C1OC)C1=CC(=O)C2=C(O)C=C(O)C=C2O1	3437.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,1TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(OC)=C1OC	3224.8	Semi standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,1TMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	3308.4	Semi standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,2TMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC(OC)=C1OC	3260.7	Semi standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,1TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(OC)=C1OC	3468.7	Semi standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,1TBDMS,isomer #2	COC1=CC(C2=CC(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	3545.5	Semi standard non polar	33892256
5,7-Dihydroxy-3',4',5'-trimethoxyflavone,2TBDMS,isomer #1	COC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC(OC)=C1OC	3743.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	splash10-02dl-0319000000-413f0783d7bf8ae67af3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2121900000-7068020543a761b59f0a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 10V, Positive-QTOF	splash10-0002-0009000000-7e87873917ca6249d882	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 20V, Positive-QTOF	splash10-0002-0009000000-f463b76bea1005855c11	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 40V, Positive-QTOF	splash10-1001-4974000000-b062aed3c3227b8eb81c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 10V, Negative-QTOF	splash10-0006-0009000000-0f7f4327e02f56f16e39	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 20V, Negative-QTOF	splash10-0006-0009000000-95297b0fe99d32ded6d8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 40V, Negative-QTOF	splash10-0pb9-2391000000-3957b1caf39ec8c9b457	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 10V, Positive-QTOF	splash10-0002-0009000000-085a08c1146edef76865	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 20V, Positive-QTOF	splash10-0002-0009000000-99c44188c0bacd136745	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 40V, Positive-QTOF	splash10-0udi-0109000000-5c0db3eed1f5d7bb868c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 10V, Negative-QTOF	splash10-0006-0009000000-d20370bf9d7459f83bfc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 20V, Negative-QTOF	splash10-004i-0009000000-c6c30524871564d988c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5,7-Dihydroxy-3',4',5'-trimethoxyflavone 40V, Negative-QTOF	splash10-006x-0479000000-ecd489e362d3148688af	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5379265

PDB ID

Not Available

ChEBI ID

543745

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1504821

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5,7-Dihydroxy-3',4',5'-trimethoxyflavone (HMDB0037692)

MOL for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

3D MOL for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

3D SDF for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

3D-SDF for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

PDB for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

3D PDB for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

SMILES for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

INCHI for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

Structure for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

3D Structure for HMDB0037692 (5,7-Dihydroxy-3',4',5'-trimethoxyflavone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra